data_MUU # _chem_comp.id MUU _chem_comp.name "N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H35 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 517.638 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MUU O10 O10 O 0 1 N N N 17.292 31.431 14.386 1.968 1.999 1.139 O10 MUU 1 MUU S8 S8 S 0 1 N N N 18.094 32.472 14.951 2.966 1.667 0.184 S8 MUU 2 MUU O9 O9 O 0 1 N N N 18.618 33.362 13.952 3.651 2.639 -0.595 O9 MUU 3 MUU C5 C5 C 0 1 Y N N 17.165 33.367 15.994 4.205 0.763 1.051 C5 MUU 4 MUU C6 C6 C 0 1 Y N N 17.456 34.712 16.201 5.495 0.715 0.561 C6 MUU 5 MUU C7 C7 C 0 1 Y N N 16.697 35.483 17.075 6.470 0.002 1.244 C7 MUU 6 MUU O19 O19 O 0 1 N N N 17.041 36.812 17.224 7.740 -0.046 0.764 O19 MUU 7 MUU C18 C18 C 0 1 N N N 16.538 37.647 18.260 8.692 -0.798 1.520 C18 MUU 8 MUU C2 C2 C 0 1 Y N N 15.619 34.897 17.749 6.146 -0.660 2.419 C2 MUU 9 MUU C3 C3 C 0 1 Y N N 15.325 33.555 17.558 4.854 -0.609 2.905 C3 MUU 10 MUU C4 C4 C 0 1 Y N N 16.094 32.791 16.679 3.885 0.106 2.225 C4 MUU 11 MUU N11 N11 N 0 1 N N N 19.383 31.778 15.663 2.258 0.623 -0.889 N11 MUU 12 MUU C12 C12 C 0 1 N N N 20.223 32.728 16.425 2.798 0.487 -2.244 C12 MUU 13 MUU C13 C13 C 0 1 N N N 21.660 32.199 16.424 3.764 -0.699 -2.290 C13 MUU 14 MUU C15 C15 C 0 1 N N N 22.792 33.212 16.243 5.232 -0.402 -2.604 C15 MUU 15 MUU C14 C14 C 0 1 N N N 22.418 32.284 15.096 4.348 -1.082 -3.652 C14 MUU 16 MUU C16 C16 C 0 1 N N N 19.094 30.531 16.410 1.090 -0.163 -0.483 C16 MUU 17 MUU C17 C17 C 0 1 N N R 19.981 29.426 15.785 -0.187 0.563 -0.908 C17 MUU 18 MUU O18 O18 O 0 1 N N N 19.978 28.275 16.628 -0.249 0.623 -2.335 O18 MUU 19 MUU C19 C19 C 0 1 N N S 19.579 29.016 14.355 -1.406 -0.194 -0.376 C19 MUU 20 MUU C32 C32 C 0 1 N N N 18.255 28.250 14.309 -1.482 -1.569 -1.042 C32 MUU 21 MUU C38 C38 C 0 1 Y N N 17.968 27.856 12.881 -2.608 -2.362 -0.430 C38 MUU 22 MUU C33 C33 C 0 1 Y N N 18.170 26.543 12.457 -2.372 -3.160 0.674 C33 MUU 23 MUU C34 C34 C 0 1 Y N N 17.927 26.174 11.145 -3.405 -3.887 1.235 C34 MUU 24 MUU C35 C35 C 0 1 Y N N 17.474 27.123 10.240 -4.674 -3.816 0.693 C35 MUU 25 MUU C36 C36 C 0 1 Y N N 17.293 28.423 10.655 -4.911 -3.017 -0.411 C36 MUU 26 MUU C37 C37 C 0 1 Y N N 17.519 28.795 11.968 -3.878 -2.287 -0.969 C37 MUU 27 MUU N20 N20 N 0 1 N N N 20.640 28.191 13.755 -2.622 0.563 -0.680 N20 MUU 28 MUU C21 C21 C 0 1 N N N 21.404 28.593 12.731 -3.724 0.401 0.078 C21 MUU 29 MUU O22 O22 O 0 1 N N N 21.300 29.694 12.222 -3.709 -0.373 1.012 O22 MUU 30 MUU C23 C23 C 0 1 N N N 22.473 27.693 12.188 -4.976 1.180 -0.234 C23 MUU 31 MUU C24 C24 C 0 1 N N N 21.847 26.651 11.293 -6.070 0.812 0.770 C24 MUU 32 MUU C25 C25 C 0 1 N N N 22.945 25.749 10.789 -7.321 1.591 0.458 C25 MUU 33 MUU O26 O26 O 0 1 N N N 23.657 25.126 11.587 -7.337 2.365 -0.476 O26 MUU 34 MUU N27 N27 N 0 1 N N N 23.103 25.658 9.467 -8.424 1.428 1.216 N27 MUU 35 MUU C28 C28 C 0 1 N N N 24.111 24.800 8.866 -9.640 2.186 0.912 C28 MUU 36 MUU H6 H6 H 0 1 N N N 18.284 35.164 15.675 5.745 1.232 -0.354 H6 MUU 37 MUU H181 1H18 H 0 0 N N N 16.408 37.055 19.178 8.773 -0.378 2.522 H181 MUU 38 MUU H182 2H18 H 0 0 N N N 17.249 38.465 18.449 8.364 -1.836 1.586 H182 MUU 39 MUU H183 3H18 H 0 0 N N N 15.568 38.066 17.954 9.663 -0.754 1.027 H183 MUU 40 MUU H2 H2 H 0 1 N N N 15.015 35.491 18.419 6.903 -1.216 2.953 H2 MUU 41 MUU H3 H3 H 0 1 N N N 14.501 33.101 18.089 4.601 -1.125 3.820 H3 MUU 42 MUU H4 H4 H 0 1 N N N 15.859 31.748 16.528 2.877 0.148 2.610 H4 MUU 43 MUU H121 1H12 H 0 0 N N N 20.189 33.721 15.953 1.982 0.317 -2.945 H121 MUU 44 MUU H122 2H12 H 0 0 N N N 19.852 32.821 17.457 3.329 1.399 -2.517 H122 MUU 45 MUU H13 H13 H 0 1 N N N 21.440 31.408 17.156 3.553 -1.506 -1.589 H13 MUU 46 MUU H151 1H15 H 0 0 N N N 22.790 34.310 16.308 5.510 0.638 -2.777 H151 MUU 47 MUU H152 2H15 H 0 0 N N N 23.716 33.468 16.782 5.986 -1.013 -2.109 H152 MUU 48 MUU H141 1H14 H 0 0 N N N 23.012 31.531 14.558 4.521 -2.140 -3.846 H141 MUU 49 MUU H142 2H14 H 0 0 N N N 22.146 32.406 14.037 4.044 -0.489 -4.514 H142 MUU 50 MUU H161 1H16 H 0 0 N N N 19.332 30.658 17.476 1.128 -1.142 -0.961 H161 MUU 51 MUU H162 2H16 H 0 0 N N N 18.028 30.268 16.343 1.095 -0.288 0.600 H162 MUU 52 MUU H17 H17 H 0 1 N N N 20.989 29.859 15.705 -0.182 1.575 -0.502 H17 MUU 53 MUU HO18 HO18 H 0 0 N N N 19.977 27.490 16.093 -0.257 -0.243 -2.765 HO18 MUU 54 MUU H19 H19 H 0 1 N N N 19.443 29.945 13.782 -1.314 -0.317 0.703 H19 MUU 55 MUU H321 1H32 H 0 0 N N N 18.327 27.348 14.935 -1.662 -1.447 -2.110 H321 MUU 56 MUU H322 2H32 H 0 0 N N N 17.443 28.887 14.690 -0.541 -2.099 -0.891 H322 MUU 57 MUU H33 H33 H 0 1 N N N 18.521 25.804 13.162 -1.380 -3.215 1.098 H33 MUU 58 MUU H34 H34 H 0 1 N N N 18.089 25.154 10.828 -3.220 -4.510 2.097 H34 MUU 59 MUU H35 H35 H 0 1 N N N 17.265 26.844 9.218 -5.481 -4.384 1.131 H35 MUU 60 MUU H36 H36 H 0 1 N N N 16.968 29.166 9.942 -5.903 -2.962 -0.835 H36 MUU 61 MUU H37 H37 H 0 1 N N N 17.346 29.814 12.280 -4.064 -1.660 -1.829 H37 MUU 62 MUU HN20 HN20 H 0 0 N N N 20.799 27.279 14.133 -2.634 1.182 -1.427 HN20 MUU 63 MUU H231 1H23 H 0 0 N N N 23.194 28.288 11.609 -4.765 2.247 -0.167 H231 MUU 64 MUU H232 2H23 H 0 0 N N N 22.992 27.197 13.021 -5.312 0.938 -1.242 H232 MUU 65 MUU H241 1H24 H 0 0 N N N 21.109 26.064 11.859 -6.280 -0.256 0.703 H241 MUU 66 MUU H242 2H24 H 0 0 N N N 21.332 27.133 10.449 -5.734 1.053 1.778 H242 MUU 67 MUU HN27 HN27 H 0 0 N N N 22.509 26.197 8.870 -8.411 0.809 1.963 HN27 MUU 68 MUU H281 1H28 H 0 0 N N N 23.835 24.583 7.824 -9.430 3.253 0.979 H281 MUU 69 MUU H282 2H28 H 0 0 N N N 25.086 25.309 8.888 -9.976 1.944 -0.096 H282 MUU 70 MUU H283 3H28 H 0 0 N N N 24.175 23.859 9.431 -10.420 1.923 1.628 H283 MUU 71 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MUU O10 S8 DOUB N N 1 MUU S8 O9 DOUB N N 2 MUU S8 N11 SING N N 3 MUU S8 C5 SING N N 4 MUU C5 C6 DOUB Y N 5 MUU C5 C4 SING Y N 6 MUU C6 C7 SING Y N 7 MUU C6 H6 SING N N 8 MUU C7 O19 SING N N 9 MUU C7 C2 DOUB Y N 10 MUU O19 C18 SING N N 11 MUU C18 H181 SING N N 12 MUU C18 H182 SING N N 13 MUU C18 H183 SING N N 14 MUU C2 C3 SING Y N 15 MUU C2 H2 SING N N 16 MUU C3 C4 DOUB Y N 17 MUU C3 H3 SING N N 18 MUU C4 H4 SING N N 19 MUU N11 C16 SING N N 20 MUU N11 C12 SING N N 21 MUU C12 C13 SING N N 22 MUU C12 H121 SING N N 23 MUU C12 H122 SING N N 24 MUU C13 C14 SING N N 25 MUU C13 C15 SING N N 26 MUU C13 H13 SING N N 27 MUU C15 C14 SING N N 28 MUU C15 H151 SING N N 29 MUU C15 H152 SING N N 30 MUU C14 H141 SING N N 31 MUU C14 H142 SING N N 32 MUU C16 C17 SING N N 33 MUU C16 H161 SING N N 34 MUU C16 H162 SING N N 35 MUU C17 C19 SING N N 36 MUU C17 O18 SING N N 37 MUU C17 H17 SING N N 38 MUU O18 HO18 SING N N 39 MUU C19 N20 SING N N 40 MUU C19 C32 SING N N 41 MUU C19 H19 SING N N 42 MUU C32 C38 SING N N 43 MUU C32 H321 SING N N 44 MUU C32 H322 SING N N 45 MUU C38 C37 DOUB Y N 46 MUU C38 C33 SING Y N 47 MUU C33 C34 DOUB Y N 48 MUU C33 H33 SING N N 49 MUU C34 C35 SING Y N 50 MUU C34 H34 SING N N 51 MUU C35 C36 DOUB Y N 52 MUU C35 H35 SING N N 53 MUU C36 C37 SING Y N 54 MUU C36 H36 SING N N 55 MUU C37 H37 SING N N 56 MUU N20 C21 SING N N 57 MUU N20 HN20 SING N N 58 MUU C21 C23 SING N N 59 MUU C21 O22 DOUB N N 60 MUU C23 C24 SING N N 61 MUU C23 H231 SING N N 62 MUU C23 H232 SING N N 63 MUU C24 C25 SING N N 64 MUU C24 H241 SING N N 65 MUU C24 H242 SING N N 66 MUU C25 N27 SING N N 67 MUU C25 O26 DOUB N N 68 MUU N27 C28 SING N N 69 MUU N27 HN27 SING N N 70 MUU C28 H281 SING N N 71 MUU C28 H282 SING N N 72 MUU C28 H283 SING N N 73 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MUU SMILES ACDLabs 10.04 "O=S(=O)(N(CC(O)C(NC(=O)CCC(=O)NC)Cc1ccccc1)CC2CC2)c3cccc(OC)c3" MUU SMILES_CANONICAL CACTVS 3.341 "CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3" MUU SMILES CACTVS 3.341 "CNC(=O)CCC(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3" MUU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O" MUU SMILES "OpenEye OEToolkits" 1.5.0 "CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)c3cccc(c3)OC)O" MUU InChI InChI 1.03 "InChI=1S/C26H35N3O6S/c1-27-25(31)13-14-26(32)28-23(15-19-7-4-3-5-8-19)24(30)18-29(17-20-11-12-20)36(33,34)22-10-6-9-21(16-22)35-2/h3-10,16,20,23-24,30H,11-15,17-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1" MUU InChIKey InChI 1.03 XCGCXCBWFPNYSI-BJKOFHAPSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MUU "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S,2R)-1-benzyl-3-{(cyclopropylmethyl)[(3-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]-N'-methylbutanediamide" MUU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonyl-amino]-3-hydroxy-1-phenyl-butan-2-yl]-N'-methyl-butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MUU "Create component" 2007-05-08 RCSB MUU "Modify descriptor" 2011-06-04 RCSB #